6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004444
- Name
- 6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
- Molecular Formula
- C25H32N6O2
- Molecular Weight
- 448.26 g/mol
- Structure
-
- IUPAC Name
- 6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-2-[4-(2-pyrrolidin-1-ylethyl)anilino]pyridine-3-carboxamide
- InChI
- InChI=1S/C25H32N6O2/c1-2-23(32)27-20-12-16-31(17-20)22-10-9-21(24(26)33)25(29-22)28-19-7-5-18(6-8-19)11-15-30-13-3-4-14-30/h2,5-10,20H,1,3-4,11-17H2,(H2,26,33)(H,27,32)(H,28,29)/t20-/m0/s1
- InChI Key
- APJMAQHTUILKLX-FQEVSTJZSA-N
- Canonical SMILES
- C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
448.26 g/mol
Computed by RDKit
- logP
-
3.23
Computed by ALOGPS
- logS
-
-3.79
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
103.59 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.